2-[3-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)benzenesulfonamido]-N-methylacetamide

• ChemBase ID: 331993
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: S(=O)(=O)(NCC(=O)NC)c1cc(C(=O)N2C(C=CC2)CCCC)ccc1
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1cccc(c1)S(=O)(=O)NCC(=O)NC
• InChI: InChI=1S/C18H25N3O4S/c1-3-4-8-15-9-6-11-21(15)18(23)14-7-5-10-16(12-14)26(24,25)20-13-17(22)19-2/h5-7,9-10,12,15,20H,3-4,8,11,13H2,1-2H3,(H,19,22)
• InChIKey: IUPLJIQDBYGCRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)benzenesulfonamido]-N-methylacetamide
• IUPAC Traditional name: 2-[3-(2-butyl-2,5-dihydropyrrole-1-carbonyl)benzenesulfonamido]-N-methylacetamide
• Synonyms: N~2~-({3-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]phenyl}sulfonyl)-N~1~-methylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.85208
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1795701
• LogD (pH = 7.4): 1.1782312
• Log P: 1.1795874
• Molar Refractivity: 101.2823 cm^3
• Polarizability: 38.971123 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.8
• LOG S: -2.65
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 7